3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide

C23H21N7O3 — CID 4615982

IUPAC3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCC(=NNC(=O)c1cc(-c2c(C)nn(-c3ccccc3)c2C)n[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H21N7O3/c1-14(17-8-7-11-19(12-17)30(32)33)24-27-23(31)21-13-20(25-26-21)22-15(2)28-29(16(22)3)18-9-5-4-6-10-18/h4-13H,1-3H3,(H,25,26)(H,27,31)
InChIKeyUMRKIONSHKBCRU-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.94
Rot. Bonds6

About 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 4615982) has the molecular formula C23H21N7O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID4615982
Molecular FormulaC23H21N7O3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCC(=NNC(=O)c1cc(-c2c(C)nn(-c3ccccc3)c2C)n[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H21N7O3/c1-14(17-8-7-11-19(12-17)30(32)33)24-27-23(31)21-13-20(25-26-21)22-15(2)28-29(16(22)3)18-9-5-4-6-10-18/h4-13H,1-3H3,(H,25,26)(H,27,31)
InChIKeyUMRKIONSHKBCRU-UHFFFAOYSA-N
XLogP3.94
TPSA131.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 4037838
N-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 869991
N'-(3-nitrobenzoyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carbohydrazide
CID 78886689
3-(3-nitrophenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3778659
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032
3,5-dimethyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 9033714
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 6147438
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6105906
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 136803463
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide (CID 4615982) is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide is CC(=NNC(=O)c1cc(-c2c(C)nn(-c3ccccc3)c2C)n[nH]1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is UMRKIONSHKBCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3/c1-14(17-8-7-11-19(12-17)30(32)33)24-27-23(31)21-13-20(25-26-21)22-15(2)28-29(16(22)3)18-9-5-4-6-10-18/h4-13H,1-3H3,(H,25,26)(H,27,31).
What are the key properties of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 443.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 4615982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).